N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine

C8H12BrF6N — CID 107488246

IUPACN-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESFC(F)(F)CCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C8H12BrF6N/c9-3-5-16(6-8(13,14)15)4-1-2-7(10,11)12/h1-6H2
InChIKeyUYRMYMHGJMXZIR-UHFFFAOYSA-N
MW316.08 g/mol
LogP3.59
Rot. Bonds6

About N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine

N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 107488246) has the molecular formula C8H12BrF6N and a molecular weight of 316.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID107488246
Molecular FormulaC8H12BrF6N
Molecular Weight316.08 g/mol
Exact Mass315.01
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESFC(F)(F)CCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C8H12BrF6N/c9-3-5-16(6-8(13,14)15)4-1-2-7(10,11)12/h1-6H2
InChIKeyUYRMYMHGJMXZIR-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518473
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
CID 107488181
N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488353
N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
N-(2-bromoethyl)-3-ethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488389
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 107488447
N-(2-bromoethyl)-3-methoxy-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488262
N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
CID 115518451
ethane;4,4,4-trifluoro-N,N-dimethylbutan-1-amine
CID 166092761
2-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]ethanol
CID 103865004
2,2-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pentanethioamide
CID 65259742
5-bromo-1,1,1-trifluoropentane chloride
CID 158477486

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 107488246) is N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine is FC(F)(F)CCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is UYRMYMHGJMXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF6N/c9-3-5-16(6-8(13,14)15)4-1-2-7(10,11)12/h1-6H2.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine?
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 316.08 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 107488246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).